7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile

C29H31N7O3 — CID 155296413

About 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile

7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile (PubChem CID 155296413) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile
• PubChem CID: 155296413
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cc5ncc(C#N)n45)cn2)C3)cn1
• InChI: InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(36-23(11-30)14-32-27(36)10-24)20-5-6-26(31-13-20)34-16-21-8-22(17-34)35(21)15-19-4-7-28(38-3)33-12-19/h4-7,9-10,12-14,21-22,37H,8,15-18H2,1-3H3
• InChIKey: DEBXJJVMPSEGKZ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 112.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile?

The IUPAC name of 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile (CID 155296413) is 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile.

What is the SMILES notation for 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile?

The canonical SMILES for 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cc5ncc(C#N)n45)cn2)C3)cn1.

What is the InChIKey of 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile?

The InChIKey is DEBXJJVMPSEGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(36-23(11-30)14-32-27(36)10-24)20-5-6-26(31-13-20)34-16-21-8-22(17-34)35(21)15-19-4-7-28(38-3)33-12-19/h4-7,9-10,12-14,21-22,37H,8,15-18H2,1-3H3.

What are the key properties of 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile?

7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile has a molecular weight of 525.61 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-hydroxy-2-methylpropoxy)-5-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155296413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).